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ZINC00931501,ASN 03271293, 1-cyclopentyl-1-[(6,,8-dimethyl-2-oxo-1H-qu

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摘 要:ZINC00931501,ASN 03271293, 1-cyclopentyl-1-[(6,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(phenylmethyl)thiourea,Canonical SMILES: CC1=CC(=C2C(=C1)C=C(C(=O)N2)CN(C3CCCC3)C(=S)NCC4=CC=CC=C4)C,InChI: InChI=1/C25H29N3OS/c1-17-12-18(2)23-20(13-17)14-21
[Synonyms]
ZINC00931501
ASN 03271293

[Structure]
ZINC00931501,ASN 03271293, 1-cyclopentyl-1-[(6,,8-dimethyl-2-oxo-1H-qu

[ Properties Computed from Structure]
Molecular Weight419.58226 [g/mol]
Molecular FormulaC25H29N3OS
XLogP4.2
H-Bond Donor2
H-Bond Acceptor1
Rotatable Bond Count5
Tautomer Count4
Exact Mass419.203133
MonoIsotopic Mass419.203133
Topological Polar Surface Area44.4
Heavy Atom Count30
Formal Charge0
Complexity651
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-cyclopentyl-1-[(6,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(phenylmethyl)thiourea
Canonical SMILES: CC1=CC(=C2C(=C1)C=C(C(=O)N2)CN(C3CCCC3)C(=S)NCC4=CC=CC=C4)C
InChI: InChI=1/C25H29N3OS/c1-17-12-18(2)23-20(13-17)14-21(24(29)27-23)16-28(22-
10-6-7-11-22)25(30)26-15-19-8-4-3-5-9-19/h3-5,8-9,12-14,22H,6-7,10-11,
15-16H2,1-2H3,(H,26,30)(H,27,29)/f/h26-27H

 
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